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Summary Geometry Related PDB entries

RI7

Summary

Name:	methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
Formula:	C17 H17 F N4 O3
Formal charge:	0
Formula weight:	344.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
OpenEye OEToolkits	2.0.7	methyl 2-[(2~{S})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.06	InChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)/t11-/m0/s1
InChIKey	InChI	1.06	MJWKGJBWQCLDGE-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	COC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)C[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)CC1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F

223532

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